RagnarB83

https://github.com/qcscine/sparrow

Implement infrastructure for CBS extrapolation of gradients.

Implement the simple ONIOM method

https://aip.scitation.org/doi/full/10.1063/1.5144298

**Improve TS feature** - Add bondorders? - Look into trust radius settings **Hessian:** Fix iteration numbering when exact Hessian is calculated by geomeTRIC. Might require restructuring of geometric interface **Logging**...

- NEB-TS with IDPPonly crashes due to no tangent. - TS guess needs to be changed.

Numfreq parallelization now complete for regular QM Hamiltonians. QM/MM theory will not work due to OpenMMTheory pickling problem. We can avoid by parallelizing the QM part only

Big project. Ultimately switch to logging instead of print for greater flexibility. Should allow a cohesive printing strategy but will require a lot of changes in the whole of ASH...

Implement Almlöf and others ?

Singlepoint_fragments

1

Add relative energies to Singlepoint_fragments. Useful when we have multiple isomers (conformers, spin-state isomers etc.) and want to see their relative energies with respect to the lowest one.